(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C37H46ClN3O7S — CID 162455762

About (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 162455762) has the molecular formula C37H46ClN3O7S and a molecular weight of 712.31 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 162455762
• Molecular Formula: C37H46ClN3O7S
• Molecular Weight: 712.31 g/mol
• Exact Mass: 711.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: C[C@@H]1[C@@H](C)C/C=C\[C@H](OCCN2CCOC2=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C37H46ClN3O7S/c1-24-5-3-7-33(46-17-15-40-16-18-47-36(40)43)30-11-8-28(30)21-41-22-37(14-4-6-26-19-29(38)10-12-31(26)37)23-48-34-13-9-27(20-32(34)41)35(42)39-49(44,45)25(24)2/h3,7,9-10,12-13,19-20,24-25,28,30,33H,4-6,8,11,14-18,21-23H2,1-2H3,(H,39,42)/b7-3-/t24-,25+,28-,30+,33-,37-/m0/s1
• InChIKey: OSBACYCTLOZJNY-BFHLOFFCSA-N
• XLogP: 5.72
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.31
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 162455762) is (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is C[C@@H]1[C@@H](C)C/C=C\[C@H](OCCN2CCOC2=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is OSBACYCTLOZJNY-BFHLOFFCSA-N. The full InChI is InChI=1S/C37H46ClN3O7S/c1-24-5-3-7-33(46-17-15-40-16-18-47-36(40)43)30-11-8-28(30)21-41-22-37(14-4-6-26-19-29(38)10-12-31(26)37)23-48-34-13-9-27(20-32(34)41)35(42)39-49(44,45)25(24)2/h3,7,9-10,12-13,19-20,24-25,28,30,33H,4-6,8,11,14-18,21-23H2,1-2H3,(H,39,42)/b7-3-/t24-,25+,28-,30+,33-,37-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 712.31 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 162455762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).